(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H25ClO6 — CID 71502611

IUPAC(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CC=CO3)cc1
InChIInChI=1S/C24H25ClO6/c1-2-13-5-7-14(8-6-13)10-15-11-17(23-16(19(15)25)4-3-9-30-23)24-22(29)21(28)20(27)18(12-26)31-24/h2-3,5-9,11,18,20-22,24,26-29H,1,4,10,12H2/t18-,20-,21+,22-,24+/m1/s1
InChIKeyOCDLLAOYMUXAOF-YVTYUBGGSA-N
MW444.91 g/mol
LogP2.54
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71502611) has the molecular formula C24H25ClO6 and a molecular weight of 444.91 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71502611
Molecular FormulaC24H25ClO6
Molecular Weight444.91 g/mol
Exact Mass444.13
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CC=CO3)cc1
InChIInChI=1S/C24H25ClO6/c1-2-13-5-7-14(8-6-13)10-15-11-17(23-16(19(15)25)4-3-9-30-23)24-22(29)21(28)20(27)18(12-26)31-24/h2-3,5-9,11,18,20-22,24,26-29H,1,4,10,12H2/t18-,20-,21+,22-,24+/m1/s1
InChIKeyOCDLLAOYMUXAOF-YVTYUBGGSA-N
XLogP2.54
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089067
2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002472
2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002433
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473136
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473015
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(2-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076864
(3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 137410099
2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011519
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076971
2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002423
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076929
(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473139

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71502611) is (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is C=Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CC=CO3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OCDLLAOYMUXAOF-YVTYUBGGSA-N. The full InChI is InChI=1S/C24H25ClO6/c1-2-13-5-7-14(8-6-13)10-15-11-17(23-16(19(15)25)4-3-9-30-23)24-22(29)21(28)20(27)18(12-26)31-24/h2-3,5-9,11,18,20-22,24,26-29H,1,4,10,12H2/t18-,20-,21+,22-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 444.91 g/mol, XLogP of 2.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71502611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).